ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate

C7H8ClF3O3 — CID 11543184

IUPACethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O3/c1-3-14-5(13)6(2,8)4(12)7(9,10)11/h3H2,1-2H3/t6-/m0/s1
InChIKeyPJUDKFLYTBVQDF-LURJTMIESA-N
MW232.58 g/mol
LogP1.68
Rot. Bonds3

About ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate

ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate (PubChem CID 11543184) has the molecular formula C7H8ClF3O3 and a molecular weight of 232.58 g/mol. Its IUPAC name is ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate
PubChem CID11543184
Molecular FormulaC7H8ClF3O3
Molecular Weight232.58 g/mol
Exact Mass232.01
IUPAC Nameethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate
SMILESCCOC(=O)[C@@](C)(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O3/c1-3-14-5(13)6(2,8)4(12)7(9,10)11/h3H2,1-2H3/t6-/m0/s1
InChIKeyPJUDKFLYTBVQDF-LURJTMIESA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.58
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate
CID 2737165
Ethyl 4-chloro-4,4-difluoro-3-oxobutanoate
CID 11672874
Ethyl 2-chloro-2-fluoroacetoacetate
CID 15064523
Ethyl 2-chloro-4,4-difluoro-3-oxobutanoate
CID 19391743
Methyl 2-chloro-2-methyl-3-oxobutanoate
CID 129915856
Ethyl 4-chloro-2,4,4-trifluoro-3-oxobutanoate
CID 14639388
Ethyl 2,2-dichloro-4,4,4-trifluoro-3-oxobutanoate
CID 11780016
Ethyl 2-chloro-2,4-difluoro-3-oxobutanoate
CID 15207130
Ethyl 2,4,4-trifluoro-2-methyl-3-oxobutanoate
CID 17856533
Ethyl 2-chloro-2,4,4-trifluoro-3-oxobutanoate
CID 23433657
Ethyl 2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate
CID 54192958
Ethyl 2,2-dichloro-4,4-difluoro-3-oxobutanoate
CID 87372174

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate (CID 11543184) is ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate is CCOC(=O)[C@@](C)(Cl)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate?
The InChIKey is PJUDKFLYTBVQDF-LURJTMIESA-N. The full InChI is InChI=1S/C7H8ClF3O3/c1-3-14-5(13)6(2,8)4(12)7(9,10)11/h3H2,1-2H3/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate?
ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate has a molecular weight of 232.58 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-chloro-4,4,4-trifluoro-2-methyl-3-oxobutanoate is sourced from PubChem (CID 11543184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).